4PIO
Ergothioneine-biosynthetic methyltransferase EgtD in complex with N,N-dimethylhistidine and SAH
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.1 |
| Synchrotron site | BESSY |
| Beamline | 14.1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-05-30 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.9184 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 56.709, 67.511, 79.679 |
| Unit cell angles | 90.00, 110.98, 90.00 |
Refinement procedure
| Resolution | 49.995 - 1.506 |
| R-factor | 0.1497 |
| Rwork | 0.148 |
| R-free | 0.17980 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4pim |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.278 |
| Data scaling software | XDS |
| Phasing software | MOLREP |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 49.995 | 49.995 | 1.590 |
| High resolution limit [Å] | 1.506 | 4.760 | 1.510 |
| Rmerge | 0.034 | 0.551 | |
| Rmeas | 0.106 | ||
| Rpim | 0.059 | 0.023 | 0.369 |
| Total number of observations | 275925 | 8894 | 38056 |
| Number of reflections | 87536 | ||
| <I/σ(I)> | 8.9 | 23.2 | 2 |
| Completeness [%] | 98.8 | 99.6 | 95.9 |
| Redundancy | 3.2 | 3.1 | 3.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 293 | 0.2 M magnesium chloride, 0.1 M Tris-HCl, pH 8.5, 30% w/v PEG4000 |
